3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.6338 -1.6535 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 0.5113 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.4867 0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 1.2921 -0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 -2.2918 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -2.4997 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0499 -0.8323 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 0.1468 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -0.2636 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3883 -0.4466 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 1.5015 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 -3.9394 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 0.9037 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 1.8766 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 -1.4705 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 0.4681 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 1.3041 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 2.9065 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 -2.6302 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -2.8898 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -2.2498 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 -0.0891 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 -4.2107 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -4.6373 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -4.0664 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.9315 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -2.2321 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 -1.0462 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -1.9533 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 -0.5646 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 0.8718 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 2.2636 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 2.3401 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 0.9255 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 1.2957 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 3.6153 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 3.4107 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 2.0601 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S)-1-ethoxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
4.2 InChl
InChI=1S/C14H20O4/c1-5-17-14-13-10(6-8(2)18-14)9(3)11(15)7-12(13)16-4/h7-8,14-15H,5-6H2,1-4H3/t8-,14-/m0/s1
4.3 InChlKey
CLAXJTXPHPPOCK-RTHLEPHNSA-N
4.4 Canonical SMILES
CCO[C@@H]1C2=C(C=C(C(=C2C[C@@H](O1)C)C)O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
